iterations/neb0_image07_iter46.sci output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
#MD System 2.0
@Title neb0_image07
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
WyckoffPosition int -1
@end
@data
6 {} {0.221333070708 0.526060992738 0.335881679101} C1 1 1
14 {} {0.274606887879 0.488322317167 0.293574327277} Si1 2 1
14 {} {0.174922213928 0.534750391844 0.255730785827} Si2 3 1
8 {} {0.287744914257 0.518561062259 0.194330896777} O1 4 1
8 {} {0.311961963822 0.513048034551 0.367127478127} O2 5 1
6 {} {0.273677257462 0.394904802843 0.288865578246} C2 6 1
6 {} {0.143667294402 0.45472112151 0.237831014005} C3 7 1
8 {} {0.199269464653 0.56179009605 0.162880188001} O3 8 1
8 {} {0.139491802862 0.594480086502 0.284798877099} O4 9 1
14 {} {0.364426680513 0.537294974193 0.368962001337} Si3 10 1
7 {} {0.396441619872 0.468520744966 0.40356583315} N1 11 1
14 {} {0.443200335702 0.468828364535 0.337942709675} Si4 12 1
14 {} {0.379470023426 0.418354319107 0.496510589848} Si5 13 1
7 {} {0.351051872996 0.457584183801 0.583795898628} N2 14 1
7 {} {0.442071109893 0.565303357618 0.307026083541} N3 15 1
1 {} {0.210182649494 0.49747068052 0.394612542523} H1 16 1
1 {} {0.230101187934 0.576490603709 0.359961797495} H2 17 1
1 {} {0.262664886941 0.542016092374 0.164723058802} H3 18 1
1 {} {0.268352307009 0.371618438704 0.354587739194} H4 19 1
1 {} {0.305446513726 0.376065371618 0.262029785221} H5 20 1
1 {} {0.246976830844 0.378532530221 0.24367134256} H6 21 1
1 {} {0.117077808349 0.461024991344 0.187904434903} H7 22 1
1 {} {0.128006682786 0.43755526212 0.300307928224} H8 23 1
1 {} {0.165732920816 0.414267584827 0.214765247603} H9 24 1
1 {} {0.1801097405 0.584063759864 0.117880973627} H10 25 1
1 {} {0.110776082816 0.580835162127 0.310596583524} H11 26 1
1 {} {0.380320087994 0.556879041549 0.278696831717} H12 27 1
1 {} {0.366877514993 0.596686664818 0.43294049639} H13 28 1
1 {} {0.479646698278 0.440696852527 0.407440946775} H14 29 1
1 {} {0.450086150587 0.424727661209 0.252756936446} H15 30 1
1 {} {0.347467100175 0.365787496927 0.459126943029} H16 31 1
1 {} {0.42099536442 0.386046348882 0.534938237524} H17 32 1
1 {} {0.320558536158 0.475377553305 0.571143448414} H18 33 1
1 {} {0.367178730295 0.489419606052 0.625417703092} H19 34 1
1 {} {0.480673632809 0.558047928578 0.308740626031} H20 35 1
1 {} {0.419352840783 0.590389615557 0.372821978655} H21 36 1
6 {} {0.654770222306 0.644773441467 0.476770975963} C4 37 1
14 {} {0.611065574805 0.58118059656 0.447120038065} Si6 38 1
14 {} {0.639457918404 0.730007930612 0.429464963515} Si7 39 1
8 {} {0.590407186458 0.588741480519 0.341217265077} O5 40 1
8 {} {0.6278148632 0.502332661527 0.452479912979} O6 41 1
6 {} {0.564277672691 0.580984619484 0.524654566243} C5 42 1
6 {} {0.589074622172 0.776448370852 0.475591323772} C6 43 1
8 {} {0.632332619548 0.71666515642 0.319501702166} O7 44 1
8 {} {0.685570416977 0.77602683904 0.443030646762} O8 45 1
14 {} {0.630822548166 0.421830068542 0.425220983267} Si8 46 1
7 {} {0.584295426531 0.372222867461 0.444357746822} N4 47 1
14 {} {0.564688748048 0.321197218129 0.35372521646} Si9 48 1
14 {} {0.559450616014 0.367392113532 0.548487181522} Si10 49 1
7 {} {0.595940381499 0.386520855683 0.635090410032} N5 50 1
7 {} {0.598702402539 0.2588128791 0.314848706521} N6 51 1
1 {} {0.640857998252 0.643117380448 0.546859026631} H22 52 1
1 {} {0.691528712198 0.633677195071 0.469575825193} H23 53 1
1 {} {0.604029182901 0.623948798654 0.300066866852} H24 54 1
1 {} {0.570940289287 0.597674154208 0.601759496724} H25 55 1
1 {} {0.559754009277 0.524056632891 0.505946988131} H26 56 1
1 {} {0.538685994809 0.617786357611 0.49121190765} H27 57 1
1 {} {0.588124740097 0.827093513326 0.446018981759} H28 58 1
1 {} {0.590843141286 0.783007865765 0.548486918844} H29 59 1
1 {} {0.556441203012 0.753209074604 0.460549239604} H30 60 1
1 {} {0.639399759226 0.753019750417 0.279950762879} H31 61 1
1 {} {0.684533775281 0.806507840746 0.491844381567} H32 62 1
1 {} {0.640928596905 0.417751659271 0.326779704068} H33 63 1
1 {} {0.670126701658 0.401145302046 0.480514292514} H34 64 1
1 {} {0.522565975554 0.289653592212 0.387617694461} H35 65 1
1 {} {0.556278574414 0.36596554786 0.273712997067} H36 66 1
1 {} {0.523534293717 0.416637185987 0.562244128983} H37 67 1
1 {} {0.54241378681 0.297853140935 0.561175448117} H38 68 1
1 {} {0.600847306993 0.436128702974 0.652594209438} H39 69 1
1 {} {0.623833024886 0.356584099689 0.651174014634} H40 70 1
1 {} {0.623188386528 0.269813408546 0.272063514522} H41 71 1
1 {} {0.608230354369 0.221010521189 0.35421036593} H42 72 1
@end
@Columns Cell
Constraints string {a b c A B G}
Origin int {{0 0 0}}
Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
SpaceGroupNumber int 1
ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
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@data
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@end
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
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@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
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IeqJ int 1
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end